PC-Compounds ::= {
{
id {
id cid 22800480
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
element {
p,
p,
p,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
9,
12,
13,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
29,
31
},
aid2 {
7,
8,
9,
10,
8,
11,
12,
21,
11,
13,
14,
15,
24,
25,
22,
38,
23,
39,
26,
44,
45,
47,
48,
24,
27,
28,
28,
29,
27,
31,
30,
31,
30,
42,
43,
46,
23,
24,
32,
25,
33,
34,
26,
35,
36,
37,
29,
40,
30,
41
},
order {
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 2,
above 8,
top 11,
bottom 12,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 22,
above 5,
top 24,
bottom 23,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 23,
above 6,
top 22,
bottom 25,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 4,
top 16,
bottom 22,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 23,
bottom 26,
below 35,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 84752, 10, -4 },
{ 10198, 10, -3 },
{ 119209, 10, -4 },
{ 59405, 10, -4 },
{ 34026, 10, -4 },
{ 46844, 10, -4 },
{ 76651, 10, -4 },
{ 92852, 10, -4 },
{ 90615, 10, -4 },
{ 78888, 10, -4 },
{ 111109, 10, -4 },
{ 106063, 10, -4 },
{ 127309, 10, -4 },
{ 125073, 10, -4 },
{ 113345, 10, -4 },
{ 46783, 10, -4 },
{ 46783, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 97897, 10, -4 },
{ 44026, 10, -4 },
{ 49917, 10, -4 },
{ 49889, 10, -4 },
{ 59422, 10, -4 },
{ 67523, 10, -4 },
{ 3732, 10, -3 },
{ 52619, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 4122, 10, -3 },
{ 54309, 10, -4 },
{ 54266, 10, -4 },
{ 64942, 10, -4 },
{ 70999, 10, -4 },
{ 6307, 10, -3 },
{ 30935, 10, -4 },
{ 51, 10, -1 },
{ 58819, 10, -4 },
{ 14631, 10, -4 },
{ 23291, 10, -4 },
{ 3403, 10, -3 },
{ 88084, 10, -4 },
{ 102428, 10, -4 },
{ 101533, 10, -4 },
{ 132969, 10, -4 },
{ 122541, 10, -4 }
},
y {
{ 2272, 10, -3 },
{ 245, 10, -2 },
{ 26281, 10, -4 },
{ 5075, 10, -4 },
{ 10119, 10, -4 },
{ 27698, 10, -4 },
{ 16856, 10, -4 },
{ 28584, 10, -4 },
{ 14619, 10, -4 },
{ 3082, 10, -3 },
{ 20417, 10, -4 },
{ 33629, 10, -4 },
{ 32145, 10, -4 },
{ 18181, 10, -4 },
{ 34381, 10, -4 },
{ -7504, 10, -4 },
{ -23598, 10, -4 },
{ -5551, 10, -4 },
{ -20551, 10, -4 },
{ -35551, 10, -4 },
{ 15372, 10, -4 },
{ 10102, 10, -4 },
{ 18182, 10, -4 },
{ 2002, 10, -4 },
{ 15075, 10, -4 },
{ 20939, 10, -4 },
{ -10551, 10, -4 },
{ -15551, 10, -4 },
{ -20551, 10, -4 },
{ -25551, 10, -4 },
{ -10551, 10, -4 },
{ 15631, 10, -4 },
{ 22558, 10, -4 },
{ -239, 10, -3 },
{ 12251, 10, -4 },
{ 26073, 10, -4 },
{ 25254, 10, -4 },
{ 15494, 10, -4 },
{ 32298, 10, -4 },
{ -15551, 10, -4 },
{ -7451, 10, -4 },
{ -38651, 10, -4 },
{ -38651, 10, -4 },
{ 896, 10, -3 },
{ 38651, 10, -4 },
{ 1035, 10, -3 },
{ 29613, 10, -4 },
{ 12521, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
wedge-up,
wedge-up,
aromatic,
aromatic
},
aid1 {
2,
16,
16,
17,
17,
18,
18,
19,
19,
22,
23,
24,
25,
27,
29
},
aid2 {
12,
27,
28,
28,
29,
27,
31,
30,
31,
5,
6,
16,
26,
29,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 801, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 17
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E073BC030000000000000000000000000001624000002C00
0000000000005801F800001E0010882000081CE1970605F0BF4C1710A0C10661648080802D1110
A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-tetrahy
drofuran-2-yl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy-2-oxola
nyl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin
-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphinimyl]
hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2
-yl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxol
an-2-yl]methyl [oxidanyl(phosphonooxy)phosphinimyl] hydrogen phosphate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "[(2R,3S,4R,5R)-5-adenin-9-yl-3,4-dihydroxy-tetrahydrofuran
-2-yl]methyl [hydroxy(phosphonooxy)phosphinimyl] hydrogen phosphate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C10H17N6O12P3/c11-8-5-9(14-2-13-8)16(3-15-5)10-7(
18)6(17)4(26-10)1-25-31(23,24)28-29(12,19)27-30(20,21)22/h2-4,6-7,10,17-18H,1H
2,(H2,12,19)(H,23,24)(H2,11,13,14)(H2,20,21,22)/t4-,6-,7-,10-,29?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KBQOGOHYEMLJHR-AJASNXMQSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -44, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.01173099"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C10H17N6O12P3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.20"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)OP(=N)(O)OP(=O)
(O)O)O)O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)
(O)OP(=N)(O)OP(=O)(O)O)O)O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 286, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "506.01173099"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}